Abstract
Defective nanostructures with a surface termination are the focus of this work. In order to elucidate the influence of the defect on the properties of nanomaterials, we take hydrogen terminated nanodiamonds. Various vacancy defect centers are separately embedded in a nanodiamond at different positions. These include some of the known defects, such as the charged nitrogen-vacancy (NV−), the silicon-vacancy (SiV0), the germanium-vacancy (GeV0), the phosphorous-nitrogen (PN), and the nickel-vacancy (NiV−). For these defective nanodiamonds, we probe the influence of the defect type, its position, as well as the size of the nanodiamond through their structural and electronic features. A detailed and comparative analysis is provided here, based on quantum mechanical simulations. Our results shed light into the inherent differences of these defects in nanodiamonds, allowing for a better understanding of defective nanostructures. In the end, we discuss the potential of tuning their characteristics in view of novel nanotechnological applications.
Highlights
Nanodiamonds, that is nanometer-sized quasi-spherical terminated diamond crystals of a few nm in diameter, have been studied intensively due to their nanotechnological potential [1, 2]
Using quantum-mechanical simulations, we have investigated in detail the influence of various defect centers on the structural and electronic properties of tiny quasi-spherical hydrogenated nanodiamonds
Our study has provided a detailed comparison of in vacuo various defective nDs and could identify differences in their electronic structure and the respective electronic band gaps, which directly link the excitation efficiency of the defect
Summary
Nanodiamonds (nDs), that is nanometer-sized quasi-spherical terminated diamond crystals of a few nm in diameter, have been studied intensively due to their nanotechnological potential [1, 2]. The spin of the NV− center can be utilized as a sensor for small magnetic fields [6], as a single molecule magnetic resonance spectrometer [9, 10], for sensing in fluidic environments [11], as a single photon source [12,13,14], as well as a prominent candidate for quantum computing [15,16,17,18] and quantum information processing [19] Due to their stability and non-toxicity the nDs are expected to be very efficient in bioimaging and biosensing [20,21,22,23]
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